GENERAL INFO

Title: 000007413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -423.867666091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0773 -1.0224 0.9468 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2865 -56.0426 -57.2142 -3.4735 2.8024 2.9614

JOB |

Energies

Energy Value Units
SCF Done: -423.867677658 Eh
Zero-point correction 0.180741 Eh
Thermal correction to Energy 0.189576 Eh
Thermal correction to Enthalpy 0.190520 Eh
Thermal correction to Gibbs Free Energy 0.145760 Eh
Sum of electronic and zero-point Energies -423.686936 Eh
Sum of electronic and thermal Energies -423.678102 Eh
Sum of electronic and thermal Enthalpies -423.677158 Eh
Sum of electronic and thermal Free Energies -423.721918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0432 1.0451 -0.9601 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0929 -56.2157 -57.3098 3.3494 -2.6945 3.0869

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